PC-Compounds ::= { { id { id cid 4180001 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 6, 7, 12, 14, 8, 9, 12, 13, 16, 19, 8, 10, 28, 9, 11, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 14, 14, 15, 17, 18, 17, 20, 40, 23, 24, 21, 41, 22, 42, 22, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 9, bottom 11, below 29, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 38277, 10, -4 }, { 12976, 10, -4 }, { -3329, 10, -4 }, { 18505, 10, -4 }, { -24748, 10, -4 }, { 42126, 10, -4 }, { 25388, 10, -4 }, { 31775, 10, -4 }, { 14588, 10, -4 }, { 5578, 10, -3 }, { 255, 10, -2 }, { 10488, 10, -4 }, { -14508, 10, -4 }, { -2789, 10, -4 }, { -16538, 10, -4 }, { -33897, 10, -4 }, { -28977, 10, -4 }, { -7552, 10, -4 }, { -2665, 10, -3 }, { -45688, 10, -4 }, { -37777, 10, -4 }, { -47546, 10, -4 }, { 2461, 10, -4 }, { -8838, 10, -4 }, { 11185, 10, -4 }, { -112, 10, -4 }, { 99, 10, -2 }, { 43092, 10, -4 }, { 23254, 10, -4 }, { 3125, 10, -3 }, { 34355, 10, -4 }, { 4926, 10, -4 }, { 13567, 10, -4 }, { 55429, 10, -4 }, { 63097, 10, -4 }, { 59365, 10, -4 }, { 33807, 10, -4 }, { 16132, 10, -4 }, { 26756, 10, -4 }, { -33851, 10, -4 }, { -19127, 10, -4 }, { -5306, 10, -3 }, { -3966, 10, -3 }, { -56444, 10, -4 }, { 3598, 10, -4 }, { -16583, 10, -4 }, { 18988, 10, -4 }, { -1108, 10, -4 }, { 16699, 10, -4 } }, y { { 22571, 10, -4 }, { -12115, 10, -4 }, { 12229, 10, -4 }, { 5061, 10, -4 }, { 9083, 10, -4 }, { 11145, 10, -4 }, { 27877, 10, -4 }, { 7, 10, -4 }, { 17088, 10, -4 }, { 6592, 10, -4 }, { 34756, 10, -4 }, { -1759, 10, -4 }, { 546, 10, -4 }, { 4221, 10, -4 }, { -11343, 10, -4 }, { 2363, 10, -4 }, { -10279, 10, -4 }, { -22534, 10, -4 }, { 22192, 10, -4 }, { 9392, 10, -4 }, { 28771, 10, -4 }, { 2205, 10, -3 }, { -23864, 10, -4 }, { -3208, 10, -3 }, { -34739, 10, -4 }, { -42952, 10, -4 }, { -44282, 10, -4 }, { 14103, 10, -4 }, { 35596, 10, -4 }, { -3453, 10, -4 }, { -8579, 10, -4 }, { 21019, 10, -4 }, { 1399, 10, -3 }, { 4009, 10, -4 }, { 14678, 10, -4 }, { -2092, 10, -4 }, { 41863, 10, -4 }, { 40164, 10, -4 }, { 27638, 10, -4 }, { -17881, 10, -4 }, { 26968, 10, -4 }, { 4499, 10, -4 }, { 3898, 10, -3 }, { 27582, 10, -4 }, { -16525, 10, -4 }, { -3119, 10, -3 }, { -35766, 10, -4 }, { -50378, 10, -4 }, { -52742, 10, -4 } }, z { { -942, 10, -3 }, { 15227, 10, -4 }, { 21135, 10, -4 }, { 194, 10, -4 }, { 1364, 10, -4 }, { -1662, 10, -4 }, { -6048, 10, -4 }, { -315, 10, -3 }, { -7172, 10, -4 }, { -6633, 10, -4 }, { 759, 10, -3 }, { 9199, 10, -4 }, { 3671, 10, -4 }, { 11912, 10, -4 }, { -2452, 10, -4 }, { -6683, 10, -4 }, { -9135, 10, -4 }, { -1966, 10, -4 }, { 5743, 10, -4 }, { -10514, 10, -4 }, { 2107, 10, -4 }, { -6303, 10, -4 }, { -11587, 10, -4 }, { 8125, 10, -4 }, { -11117, 10, -4 }, { 8597, 10, -4 }, { -1024, 10, -4 }, { 8845, 10, -4 }, { -13534, 10, -4 }, { -13546, 10, -4 }, { 3136, 10, -4 }, { -3956, 10, -4 }, { -17644, 10, -4 }, { -17275, 10, -4 }, { -5607, 10, -4 }, { -1023, 10, -4 }, { 8208, 10, -4 }, { 9275, 10, -4 }, { 15806, 10, -4 }, { -15098, 10, -4 }, { 11862, 10, -4 }, { -16787, 10, -4 }, { 5203, 10, -4 }, { -9108, 10, -4 }, { -19532, 10, -4 }, { 15707, 10, -4 }, { -186, 10, -2 }, { 16458, 10, -4 }, { -654, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003FC82100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718283, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11370993 70 18412823620465435708", "12054548 360 17259345999213796906", "12156800 1 15623363681892107950", "12173636 292 18266452294774755885", "12293681 160 17989207036185531288", "12788726 201 17611461226475623226", "133893 2 17911535206953468651", "13540713 5 17914044297558629733", "13690498 29 17690309383621785092", "138480 1 17833550089705714599", "14713325 29 18190753105172400931", "15082195 135 18050256226151088709", "15163728 17 18261974971525200564", "15439362 3 18192714445032484436", "15463212 79 18263915704222225336", "15475509 35 11886238120445530861", "15664445 248 17550675413471875511", "167882 2 18193561069059828782", "1813 80 17545591263156971147", "20645476 183 18336819904923161510", "20691752 17 17614003993376157147", "20775438 99 16402211818740957615", "21304303 282 17691362663272475108", "2255824 54 18051126991650967943", "22907989 373 17831602115862490870", "23366157 5 18119243957384145195", "23419403 2 17539455009005626667", "23559900 14 18059857329040229600", "244849 19 17536345569016516521", "25147074 1 17771899442925559265", "3298306 158 18412830174654049302", "4017518 198 18059855031544521918", "4280585 95 17623856721262533246", "4409770 3 18121500416741740767", "469060 322 16895409871028939816", "474 4 18264482897798572263", "532947 4 18267310828709612238", "6138700 20 18196094340104247646", "9981440 41 18409164428714987139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 79, 10, -1 }, { 542, 10, -2 }, { 127, 10, -2 }, { 57, 10, -2 }, { 495, 10, -2 }, { -29, 10, -2 }, { -866, 10, -2 }, { 287, 10, -2 }, { 158, 10, -2 }, { -27, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1161547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 2, 24, 13, 31, 11, 10, 30, 41, 40, 55, 20, 48, 39, 44, 32, 25, 53, 12, 23, 42, 47, 8, 16, 46, 22, 43, 4, 3, 52, 51, 7, 50, 45, 27, 5, 38, 36, 15, 26, 33, 18, 37, 29, 34, 14, 6, 54, 17, 19, 28, 9, 49, 35, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "12 0.63", "13 -0.24", "14 0.65", "15 -0.05", "16 -0.2", "17 -0.15", "18 0.05", "19 -0.18", "2 -0.57", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "6 0.28", "7 0.28", "8 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "5 5 13 15 16 17 rings", "6 1 4 6 7 8 9 rings", "6 18 23 24 25 26 27 rings", "6 5 16 19 20 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }